(3S)-1-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]pyrrolidin-3-ol

C41H66FN5O5Si3 — CID 156776451

IUPAC(3S)-1-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]pyrrolidin-3-ol
SMILESCCc1cc(OCOCC[Si](C)(C)C)c(F)cc1-c1ccc2c(-c3nc(CN4CC[C@H](O)C4)cn3COCC[Si](C)(C)C)nn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C41H66FN5O5Si3/c1-11-31-23-39(52-30-51-18-21-55(8,9)10)37(42)24-36(31)32-12-13-35-38(22-32)47(29-50-17-20-54(5,6)7)44-40(35)41-43-33(25-45-15-14-34(48)27-45)26-46(41)28-49-16-19-53(2,3)4/h12-13,22-24,26,34,48H,11,14-21,25,27-30H2,1-10H3/t34-/m0/s1
InChIKeyUVGWQVIZQVWNQY-UMSFTDKQSA-N
MW812.26 g/mol
LogP9.15
Rot. Bonds21

About (3S)-1-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]pyrrolidin-3-ol

(3S)-1-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]pyrrolidin-3-ol (PubChem CID 156776451) has the molecular formula C41H66FN5O5Si3 and a molecular weight of 812.26 g/mol. Its IUPAC name is (3S)-1-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]pyrrolidin-3-ol
PubChem CID156776451
Molecular FormulaC41H66FN5O5Si3
Molecular Weight812.26 g/mol
Exact Mass811.44
IUPAC Name(3S)-1-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]pyrrolidin-3-ol
SMILESCCc1cc(OCOCC[Si](C)(C)C)c(F)cc1-c1ccc2c(-c3nc(CN4CC[C@H](O)C4)cn3COCC[Si](C)(C)C)nn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C41H66FN5O5Si3/c1-11-31-23-39(52-30-51-18-21-55(8,9)10)37(42)24-36(31)32-12-13-35-38(22-32)47(29-50-17-20-54(5,6)7)44-40(35)41-43-33(25-45-15-14-34(48)27-45)26-46(41)28-49-16-19-53(2,3)4/h12-13,22-24,26,34,48H,11,14-21,25,27-30H2,1-10H3/t34-/m0/s1
InChIKeyUVGWQVIZQVWNQY-UMSFTDKQSA-N
XLogP9.15
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.26
LogP ≤ 59.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]pyrrolidin-3-ol (CID 156776451) is (3S)-1-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]pyrrolidin-3-ol is CCc1cc(OCOCC[Si](C)(C)C)c(F)cc1-c1ccc2c(-c3nc(CN4CC[C@H](O)C4)cn3COCC[Si](C)(C)C)nn(COCC[Si](C)(C)C)c2c1.
What is the InChIKey of (3S)-1-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]pyrrolidin-3-ol?
The InChIKey is UVGWQVIZQVWNQY-UMSFTDKQSA-N. The full InChI is InChI=1S/C41H66FN5O5Si3/c1-11-31-23-39(52-30-51-18-21-55(8,9)10)37(42)24-36(31)32-12-13-35-38(22-32)47(29-50-17-20-54(5,6)7)44-40(35)41-43-33(25-45-15-14-34(48)27-45)26-46(41)28-49-16-19-53(2,3)4/h12-13,22-24,26,34,48H,11,14-21,25,27-30H2,1-10H3/t34-/m0/s1.
What are the key properties of (3S)-1-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]pyrrolidin-3-ol?
(3S)-1-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]pyrrolidin-3-ol has a molecular weight of 812.26 g/mol, XLogP of 9.15, 21 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 156776451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).